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11 similar compounds to monomer 113260

Compile data set for download or QSAR
Wt: 443.9
BDBM113239
Wt: 478.4
BDBM113243
Wt: 434.5
BDBM113244
Wt: 461.9
BDBM113245
Wt: 473.9
BDBM113249
Wt: 477.5
BDBM113261
Wt: 434.5
BDBM113268
Wt: 407.5
BDBM113349
Wt: 435.5
BDBM113406
Wt: 421.5
BDBM113407
Wt: 465.5
BDBM113411

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 113239,113243,113244,113245,113249,113261,113268,113349,113406,113407,113411   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113349
PNG
(US8633212, 517 | US9212153, 517)
Show SMILES COc1cccc(c1)-c1ccc2C[C@]3(CC[C@@](C)(O)CC3)C3(ON(C)C(N)=N3)c2c1
Show InChI InChI=1S/C24H29N3O3/c1-22(28)9-11-23(12-10-22)15-18-8-7-17(16-5-4-6-19(13-16)29-3)14-20(18)24(23)26-21(25)27(2)30-24/h4-8,13-14,28H,9-12,15H2,1-3H3,(H2,25,26)/t22-,23-,24?
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n/an/a 877n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair
Beta-secretase 1 (1-458 aa)


(Homo sapiens (human))
BDBM113261
PNG
(US8633212, 39 | US9212153, 39)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C28H26F3N3O/c1-34-25(32)33-27(35-34)24-16-21(20-7-4-8-23(15-20)28(29,30)31)9-10-22(24)17-26(27)13-11-18-5-2-3-6-19(18)12-14-26/h2-10,15-16H,11-14,17H2,1H3,(H2,32,33)
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n/an/a 158n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...


US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113407
PNG
(US8633212, 597 | US9212153, 597)
Show SMILES CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(OC)c2)CC1
Show InChI InChI=1S/C25H31N3O3/c1-4-30-20-10-12-24(13-11-20)16-19-9-8-18(17-6-5-7-21(14-17)29-3)15-22(19)25(24)27-23(26)28(2)31-25/h5-9,14-15,20H,4,10-13,16H2,1-3H3,(H2,26,27)/t20-,24-,25?
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n/an/a 86n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113411
PNG
(US8633212, 601 | US9212153, 601)
Show SMILES COCCCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(OC)c2)CC1
Show InChI InChI=1S/C27H35N3O4/c1-30-25(28)29-27(34-30)24-17-20(19-6-4-7-23(16-19)32-3)8-9-21(24)18-26(27)12-10-22(11-13-26)33-15-5-14-31-2/h4,6-9,16-17,22H,5,10-15,18H2,1-3H3,(H2,28,29)/t22-,26-,27?
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n/an/a 293n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113239
PNG
(US8633212, 17 | US9212153, 17)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C27H26ClN3O/c1-31-25(29)30-27(32-31)24-16-21(20-7-4-8-23(28)15-20)9-10-22(24)17-26(27)13-11-18-5-2-3-6-19(18)12-14-26/h2-10,15-16H,11-14,17H2,1H3,(H2,29,30)
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n/an/a 12.1n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113243
PNG
(US8633212, 21 | US9212153, 21)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H25Cl2N3O/c1-32-25(30)31-27(33-32)24-14-19(21-12-22(28)15-23(29)13-21)6-7-20(24)16-26(27)10-8-17-4-2-3-5-18(17)9-11-26/h2-7,12-15H,8-11,16H2,1H3,(H2,30,31)
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n/an/a 18.9n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113244
PNG
(US8633212, 22 | US9212153, 22)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H26N4O/c1-32-26(30)31-28(33-32)25-16-23(22-8-4-5-19(15-22)18-29)9-10-24(25)17-27(28)13-11-20-6-2-3-7-21(20)12-14-27/h2-10,15-16H,11-14,17H2,1H3,(H2,30,31)
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n/an/a 19.3n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113245
PNG
(US8633212, 23 | US9212153, 23)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C27H25ClFN3O/c1-32-25(30)31-27(33-32)22-14-19(20-8-9-24(29)23(28)15-20)6-7-21(22)16-26(27)12-10-17-4-2-3-5-18(17)11-13-26/h2-9,14-15H,10-13,16H2,1H3,(H2,30,31)
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n/an/a 20.7n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113249
PNG
(US8633212, 27 | US9212153, 27)
Show SMILES COc1cc(Cl)cc(c1)-c1ccc2CC3(CCc4ccccc4CC3)C3(ON(C)C(N)=N3)c2c1
Show InChI InChI=1S/C28H28ClN3O2/c1-32-26(30)31-28(34-32)25-15-20(22-13-23(29)16-24(14-22)33-2)7-8-21(25)17-27(28)11-9-18-5-3-4-6-19(18)10-12-27/h3-8,13-16H,9-12,17H2,1-2H3,(H2,30,31)
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n/an/a 38.3n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113261
PNG
(US8633212, 39 | US9212153, 39)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C28H26F3N3O/c1-34-25(32)33-27(35-34)24-16-21(20-7-4-8-23(15-20)28(29,30)31)9-10-22(24)17-26(27)13-11-18-5-2-3-6-19(18)12-14-26/h2-10,15-16H,11-14,17H2,1H3,(H2,32,33)
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n/an/a 158n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113268
PNG
(US8633212, 46)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCCc2ccccc2C1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H26N4O/c1-32-26(30)31-28(33-32)25-15-22(21-9-4-6-19(14-21)18-29)11-12-24(25)17-27(28)13-5-10-20-7-2-3-8-23(20)16-27/h2-4,6-9,11-12,14-15H,5,10,13,16-17H2,1H3,(H2,30,31)
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n/an/a 293n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair
Beta-secretase 1 (1-458 aa)


(Homo sapiens (human))
BDBM113349
PNG
(US8633212, 517 | US9212153, 517)
Show SMILES COc1cccc(c1)-c1ccc2C[C@]3(CC[C@@](C)(O)CC3)C3(ON(C)C(N)=N3)c2c1
Show InChI InChI=1S/C24H29N3O3/c1-22(28)9-11-23(12-10-22)15-18-8-7-17(16-5-4-6-19(13-16)29-3)14-20(18)24(23)26-21(25)27(2)30-24/h4-8,13-14,28H,9-12,15H2,1-3H3,(H2,25,26)/t22-,23-,24?
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n/an/a 877n/an/an/an/a4.4n/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...


US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
Beta-secretase 1 (1-458 aa)


(Homo sapiens (human))
BDBM113406
PNG
(US8633212, 596 | US9212153, 596)
Show SMILES CCCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(OC)c2)CC1
Show InChI InChI=1S/C26H33N3O3/c1-4-14-31-21-10-12-25(13-11-21)17-20-9-8-19(18-6-5-7-22(15-18)30-3)16-23(20)26(25)28-24(27)29(2)32-26/h5-9,15-16,21H,4,10-14,17H2,1-3H3,(H2,27,28)/t21-,25-,26?
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n/an/a 455n/an/an/an/a4.4n/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...


US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
Beta-secretase 1 (1-458 aa)


(Homo sapiens (human))
BDBM113407
PNG
(US8633212, 597 | US9212153, 597)
Show SMILES CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(OC)c2)CC1
Show InChI InChI=1S/C25H31N3O3/c1-4-30-20-10-12-24(13-11-20)16-19-9-8-18(17-6-5-7-21(14-17)29-3)15-22(19)25(24)27-23(26)28(2)31-25/h5-9,14-15,20H,4,10-13,16H2,1-3H3,(H2,26,27)/t20-,24-,25?
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n/an/a 86n/an/an/an/a4.4n/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...


US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
Beta-secretase 1 (1-458 aa)


(Homo sapiens (human))
BDBM113411
PNG
(US8633212, 601 | US9212153, 601)
Show SMILES COCCCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(OC)c2)CC1
Show InChI InChI=1S/C27H35N3O4/c1-30-25(28)29-27(34-30)24-17-20(19-6-4-7-23(16-19)32-3)8-9-21(24)18-26(27)12-10-22(11-13-26)33-15-5-14-31-2/h4,6-9,16-17,22H,5,10-15,18H2,1-3H3,(H2,28,29)/t22-,26-,27?
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n/an/a 293n/an/an/an/a4.4n/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...


US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
Beta-secretase 1 (1-458 aa)


(Homo sapiens (human))
BDBM113239
PNG
(US8633212, 17 | US9212153, 17)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C27H26ClN3O/c1-31-25(29)30-27(32-31)24-16-21(20-7-4-8-23(28)15-20)9-10-22(24)17-26(27)13-11-18-5-2-3-6-19(18)12-14-26/h2-10,15-16H,11-14,17H2,1H3,(H2,29,30)
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n/an/a 12.1n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...


US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
Beta-secretase 1 (1-458 aa)


(Homo sapiens (human))
BDBM113243
PNG
(US8633212, 21 | US9212153, 21)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H25Cl2N3O/c1-32-25(30)31-27(33-32)24-14-19(21-12-22(28)15-23(29)13-21)6-7-20(24)16-26(27)10-8-17-4-2-3-5-18(17)9-11-26/h2-7,12-15H,8-11,16H2,1H3,(H2,30,31)
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n/an/a 18.9n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...


US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
Beta-secretase 1 (1-458 aa)


(Homo sapiens (human))
BDBM113244
PNG
(US8633212, 22 | US9212153, 22)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H26N4O/c1-32-26(30)31-28(33-32)25-16-23(22-8-4-5-19(15-22)18-29)9-10-24(25)17-27(28)13-11-20-6-2-3-7-21(20)12-14-27/h2-10,15-16H,11-14,17H2,1H3,(H2,30,31)
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n/an/a 19.3n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...


US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
Beta-secretase 1 (1-458 aa)


(Homo sapiens (human))
BDBM113245
PNG
(US8633212, 23 | US9212153, 23)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C27H25ClFN3O/c1-32-25(30)31-27(33-32)22-14-19(20-8-9-24(29)23(28)15-20)6-7-21(22)16-26(27)12-10-17-4-2-3-5-18(17)11-13-26/h2-9,14-15H,10-13,16H2,1H3,(H2,30,31)
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n/an/a 20.7n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...


US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
Beta-secretase 1 (1-458 aa)


(Homo sapiens (human))
BDBM113249
PNG
(US8633212, 27 | US9212153, 27)
Show SMILES COc1cc(Cl)cc(c1)-c1ccc2CC3(CCc4ccccc4CC3)C3(ON(C)C(N)=N3)c2c1
Show InChI InChI=1S/C28H28ClN3O2/c1-32-26(30)31-28(34-32)25-15-20(22-13-23(29)16-24(14-22)33-2)7-8-21(25)17-27(28)11-9-18-5-3-4-6-19(18)10-12-27/h3-8,13-16H,9-12,17H2,1-2H3,(H2,30,31)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 38.3n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...


US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113406
PNG
(US8633212, 596 | US9212153, 596)
Show SMILES CCCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(OC)c2)CC1
Show InChI InChI=1S/C26H33N3O3/c1-4-14-31-21-10-12-25(13-11-21)17-20-9-8-19(18-6-5-7-22(15-18)30-3)16-23(20)26(25)28-24(27)29(2)32-26/h5-9,15-16,21H,4,10-14,17H2,1-3H3,(H2,27,28)/t21-,25-,26?
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 455n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair